CID 662913

573949-95-8

Structural Information

Molecular Formula
C16H17N3O2S
SMILES
CCN1C(=NN=C1SCC2=CC(=CC=C2)OC)C3=CC=CO3
InChI
InChI=1S/C16H17N3O2S/c1-3-19-15(14-8-5-9-21-14)17-18-16(19)22-11-12-6-4-7-13(10-12)20-2/h4-10H,3,11H2,1-2H3
InChIKey
JDSTVXZKMYUQDJ-UHFFFAOYSA-N
Compound name
4-ethyl-3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

315.10416 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11144 171.4
[M+Na]+ 338.09338 186.3
[M+NH4]+ 333.13798 179.0
[M+K]+ 354.06732 180.8
[M-H]- 314.09688 176.9
[M+Na-2H]- 336.07883 179.4
[M]+ 315.10361 175.7
[M]- 315.10471 175.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.